N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-methyl-1H-indole-3-carboxamide

C20H19N3OS — CID 24515813

IUPACN-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-methyl-1H-indole-3-carboxamide
SMILESCc1[nH]c2ccccc2c1C(=O)NCCSCc1ccccc1C#N
InChIInChI=1S/C20H19N3OS/c1-14-19(17-8-4-5-9-18(17)23-14)20(24)22-10-11-25-13-16-7-3-2-6-15(16)12-21/h2-9,23H,10-11,13H2,1H3,(H,22,24)
InChIKeyDCDKQFINWDIZDI-UHFFFAOYSA-N
MW349.46 g/mol
LogP4.01
Rot. Bonds6

About N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-methyl-1H-indole-3-carboxamide

N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-methyl-1H-indole-3-carboxamide (PubChem CID 24515813) has the molecular formula C20H19N3OS and a molecular weight of 349.46 g/mol. Its IUPAC name is N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-methyl-1H-indole-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-methyl-1H-indole-3-carboxamide
PubChem CID24515813
Molecular FormulaC20H19N3OS
Molecular Weight349.46 g/mol
Exact Mass349.12
IUPAC NameN-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-methyl-1H-indole-3-carboxamide
SMILESCc1[nH]c2ccccc2c1C(=O)NCCSCc1ccccc1C#N
InChIInChI=1S/C20H19N3OS/c1-14-19(17-8-4-5-9-18(17)23-14)20(24)22-10-11-25-13-16-7-3-2-6-15(16)12-21/h2-9,23H,10-11,13H2,1H3,(H,22,24)
InChIKeyDCDKQFINWDIZDI-UHFFFAOYSA-N
XLogP4.01
TPSA68.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2,3-dimethylbenzamide
CID 46653390
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-methoxybenzamide
CID 8757035
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]thiophene-3-carboxamide
CID 8757192
5-chloro-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide
CID 46698990
4-chloro-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-methylsulfonylbenzamide
CID 17495051
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-methylcyclopropane-1-carboxamide
CID 47113018
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(2,4,6-trimethylphenoxy)acetamide
CID 8757113
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2,5-dimethoxybenzamide
CID 8757159
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-phenylsulfanylacetamide
CID 8757140
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(2-hydroxyphenyl)propanamide
CID 46653285
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(3,5-dimethylphenoxy)acetamide
CID 8757095
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-[(4-fluorophenyl)methylsulfanyl]acetamide
CID 24548844

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-methyl-1H-indole-3-carboxamide?
The IUPAC name of N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-methyl-1H-indole-3-carboxamide (CID 24515813) is N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-methyl-1H-indole-3-carboxamide.
What is the SMILES notation for N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-methyl-1H-indole-3-carboxamide?
The canonical SMILES for N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-methyl-1H-indole-3-carboxamide is Cc1[nH]c2ccccc2c1C(=O)NCCSCc1ccccc1C#N.
What is the InChIKey of N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-methyl-1H-indole-3-carboxamide?
The InChIKey is DCDKQFINWDIZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3OS/c1-14-19(17-8-4-5-9-18(17)23-14)20(24)22-10-11-25-13-16-7-3-2-6-15(16)12-21/h2-9,23H,10-11,13H2,1H3,(H,22,24).
What are the key properties of N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-methyl-1H-indole-3-carboxamide?
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-methyl-1H-indole-3-carboxamide has a molecular weight of 349.46 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-methyl-1H-indole-3-carboxamide is sourced from PubChem (CID 24515813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).